methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid

C35H58N5O12P — CID 170124021

IUPACmethyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid
SMILESCC(C)O[C@H]1CCN(C(=O)CCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)NCCOCCOCCOP(C)(=O)O)cc2)C(C)C)C1
InChIInChI=1S/C35H58N5O12P/c1-25(2)33(39-30(41)8-6-7-9-32(43)40-16-14-29(23-40)52-26(3)4)34(44)37-22-31(42)38-28-12-10-27(11-13-28)24-50-35(45)36-15-17-48-18-19-49-20-21-51-53(5,46)47/h10-13,25-26,29,33H,6-9,14-24H2,1-5H3,(H,36,45)(H,37,44)(H,38,42)(H,39,41)(H,46,47)/t29-,33?/m0/s1
InChIKeyXBGWPYYOGPGFLO-WXTKOERCSA-N
MW771.85 g/mol
LogP2.56
Rot. Bonds25

About methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid

methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid (PubChem CID 170124021) has the molecular formula C35H58N5O12P and a molecular weight of 771.85 g/mol. Its IUPAC name is methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid
PubChem CID170124021
Molecular FormulaC35H58N5O12P
Molecular Weight771.85 g/mol
Exact Mass771.38
IUPAC Namemethyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid
SMILESCC(C)O[C@H]1CCN(C(=O)CCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)NCCOCCOCCOP(C)(=O)O)cc2)C(C)C)C1
InChIInChI=1S/C35H58N5O12P/c1-25(2)33(39-30(41)8-6-7-9-32(43)40-16-14-29(23-40)52-26(3)4)34(44)37-22-31(42)38-28-12-10-27(11-13-28)24-50-35(45)36-15-17-48-18-19-49-20-21-51-53(5,46)47/h10-13,25-26,29,33H,6-9,14-24H2,1-5H3,(H,36,45)(H,37,44)(H,38,42)(H,39,41)(H,46,47)/t29-,33?/m0/s1
InChIKeyXBGWPYYOGPGFLO-WXTKOERCSA-N
XLogP2.56
TPSA220.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid with MolForge

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Related Compounds

acetylene;2-[2-[2-[[4-[(2-formamidoacetyl)amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy-hydroxyphosphanium;6-[(3S)-3-hydroxypyrrolidin-1-yl]-6-oxohexanal;3-methylbutan-2-amine;propylurea
CID 156738270
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 144663687
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
CID 177226802
CID 177226802
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
CID 170406539
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid?
The IUPAC name of methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid (CID 170124021) is methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid.
What is the SMILES notation for methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid?
The canonical SMILES for methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid is CC(C)O[C@H]1CCN(C(=O)CCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)NCCOCCOCCOP(C)(=O)O)cc2)C(C)C)C1.
What is the InChIKey of methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid?
The InChIKey is XBGWPYYOGPGFLO-WXTKOERCSA-N. The full InChI is InChI=1S/C35H58N5O12P/c1-25(2)33(39-30(41)8-6-7-9-32(43)40-16-14-29(23-40)52-26(3)4)34(44)37-22-31(42)38-28-12-10-27(11-13-28)24-50-35(45)36-15-17-48-18-19-49-20-21-51-53(5,46)47/h10-13,25-26,29,33H,6-9,14-24H2,1-5H3,(H,36,45)(H,37,44)(H,38,42)(H,39,41)(H,46,47)/t29-,33?/m0/s1.
What are the key properties of methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid?
methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid has a molecular weight of 771.85 g/mol, XLogP of 2.56, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid is sourced from PubChem (CID 170124021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).